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COMGENEX-ZINC06713802

 MMsINC code: MMs01192534
Type: Neutral
Formula: C25H33N3O3
SMILES:   O(CCCNC(=O)c1cc(NC(=O)CC(C)C)ccc1N1CCc2c(C1)cccc2)C
InChI:   InChI=1/C25H33N3O3/c1-18(2)15-24(29)27-21-9-10-23(22(16-21)25(30)26-12-6-14-31-3)28-13-11-19-7-4-5-8-20(19)17-28/h4-5,7-10,16,18H,6,11-15,17H2,1-3H3,(H,26,30)(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.557 g/mol  logS: -5.19626  SlogP: 4.26657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0816178  Sterimol/B1: 3.58493  Sterimol/B2: 4.07415  Sterimol/B3: 4.53394
  Sterimol/B4: 11.7538  Sterimol/L: 19.446 
 
 Surface and Volume Properties
  Accessible surface: 777.346  Positive charged surface: 579.808  Negative charged surface: 197.538  Volume: 434
  Hydrophobic surface: 660.963  Hydrophilic surface: 116.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.